data_KHK
#

_chem_comp.id                                   KHK
_chem_comp.name                                 "Ruthenium (bis-(phenanthroline)) (11-nitro-dipyridophenazine)"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C42 H25 N9 O2 Ru"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-05-22
_chem_comp.pdbx_modified_date                   2020-07-03
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       788.777
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KHK
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  Y
_chem_comp.pdbx_model_coordinates_db_code       6RSP
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
KHK  C13   C1   C   0  1  Y  N  N  19.069  -23.923  -12.467  ?  ?  ?  C13   KHK   1  
KHK  C17   C2   C   0  1  Y  N  N  15.477  -21.817  -11.933  ?  ?  ?  C17   KHK   2  
KHK  C22   C3   C   0  1  Y  N  N  12.982  -20.685  -11.351  ?  ?  ?  C22   KHK   3  
KHK  C26   C4   C   0  1  Y  N  N  11.439  -25.710   -9.258  ?  ?  ?  C26   KHK   4  
KHK  C11   C5   C   0  1  Y  N  N  17.664  -21.938  -12.989  ?  ?  ?  C11   KHK   5  
KHK  C14   C6   C   0  1  Y  N  N  18.116  -24.423  -11.661  ?  ?  ?  C14   KHK   6  
KHK  C41   C7   C   0  1  Y  N  N  14.097  -26.724  -14.287  ?  ?  ?  C41   KHK   7  
KHK  C23   C8   C   0  1  Y  N  N  13.963  -20.043  -12.271  ?  ?  ?  C23   KHK   8  
KHK  C25   C9   C   0  1  Y  N  N  12.449  -25.420  -10.107  ?  ?  ?  C25   KHK   9  
KHK  C01   C10  C   0  1  Y  N  N  18.622  -17.161  -16.518  ?  ?  ?  C01   KHK  10  
KHK  C02   C11  C   0  1  Y  N  N  17.381  -16.546  -16.261  ?  ?  ?  C02   KHK  11  
KHK  C03   C12  C   0  1  Y  N  N  16.448  -17.136  -15.401  ?  ?  ?  C03   KHK  12  
KHK  C04   C13  C   0  1  Y  N  N  18.910  -18.399  -15.893  ?  ?  ?  C04   KHK  13  
KHK  C05   C14  C   0  1  Y  N  N  17.990  -19.004  -15.022  ?  ?  ?  C05   KHK  14  
KHK  C06   C15  C   0  1  Y  N  N  16.726  -18.356  -14.775  ?  ?  ?  C06   KHK  15  
KHK  C08   C16  C   0  1  Y  N  N  17.366  -20.724  -13.612  ?  ?  ?  C08   KHK  16  
KHK  C09   C17  C   0  1  Y  N  N  16.114  -20.067  -13.373  ?  ?  ?  C09   KHK  17  
KHK  C12   C18  C   0  1  Y  N  N  18.823  -22.623  -13.164  ?  ?  ?  C12   KHK  18  
KHK  C16   C19  C   0  1  Y  N  N  16.701  -22.463  -12.157  ?  ?  ?  C16   KHK  19  
KHK  C18   C20  C   0  1  Y  N  N  15.163  -20.620  -12.529  ?  ?  ?  C18   KHK  20  
KHK  C21   C21  C   0  1  Y  N  N  13.303  -21.858  -10.776  ?  ?  ?  C21   KHK  21  
KHK  C27   C22  C   0  1  Y  N  N  11.535  -25.357   -7.861  ?  ?  ?  C27   KHK  22  
KHK  C28   C23  C   0  1  Y  N  N  13.680  -24.429   -8.245  ?  ?  ?  C28   KHK  23  
KHK  C29   C24  C   0  1  Y  N  N  12.590  -24.754   -7.374  ?  ?  ?  C29   KHK  24  
KHK  C30   C25  C   0  1  Y  N  N  12.741  -24.362   -5.947  ?  ?  ?  C30   KHK  25  
KHK  C31   C26  C   0  1  Y  N  N  13.871  -23.727   -5.511  ?  ?  ?  C31   KHK  26  
KHK  C32   C27  C   0  1  Y  N  N  14.979  -23.418   -6.444  ?  ?  ?  C32   KHK  27  
KHK  C33   C28  C   0  1  Y  N  N  16.080  -22.818   -6.095  ?  ?  ?  C33   KHK  28  
KHK  C34   C29  C   0  1  Y  N  N  17.140  -22.531   -7.034  ?  ?  ?  C34   KHK  29  
KHK  C35   C30  C   0  1  Y  N  N  17.020  -22.873   -8.323  ?  ?  ?  C35   KHK  30  
KHK  C36   C31  C   0  1  Y  N  N  14.793  -23.805   -7.811  ?  ?  ?  C36   KHK  31  
KHK  C39   C32  C   0  1  Y  N  N  13.967  -24.531  -13.252  ?  ?  ?  C39   KHK  32  
KHK  C40   C33  C   0  1  Y  N  N  13.673  -25.349  -14.283  ?  ?  ?  C40   KHK  33  
KHK  C42   C34  C   0  1  Y  N  N  14.769  -27.227  -13.302  ?  ?  ?  C42   KHK  34  
KHK  C43   C35  C   0  1  Y  N  N  15.110  -26.394  -12.178  ?  ?  ?  C43   KHK  35  
KHK  C44   C36  C   0  1  Y  N  N  15.235  -28.632  -13.249  ?  ?  ?  C44   KHK  36  
KHK  C45   C37  C   0  1  Y  N  N  15.943  -29.099  -12.176  ?  ?  ?  C45   KHK  37  
KHK  C46   C38  C   0  1  Y  N  N  16.269  -28.205  -11.038  ?  ?  ?  C46   KHK  38  
KHK  C47   C39  C   0  1  Y  N  N  15.803  -26.847  -11.131  ?  ?  ?  C47   KHK  39  
KHK  C49   C40  C   0  1  Y  N  N  16.950  -28.575   -9.994  ?  ?  ?  C49   KHK  40  
KHK  C50   C41  C   0  1  Y  N  N  17.246  -27.673   -8.914  ?  ?  ?  C50   KHK  41  
KHK  C51   C42  C   0  1  Y  N  N  16.814  -26.396   -8.953  ?  ?  ?  C51   KHK  42  
KHK  N07   N1   N   0  1  Y  N  N  18.261  -20.150  -14.446  ?  ?  ?  N07   KHK  43  
KHK  N10   N2   N   0  1  Y  N  N  15.842  -18.887  -13.979  ?  ?  ?  N10   KHK  44  
KHK  N15   N3   N   0  1  Y  N  N  16.936  -23.672  -11.496  ?  ?  ?  N15   KHK  45  
KHK  N20   N4   N   0  1  Y  N  N  14.564  -22.409  -11.064  ?  ?  ?  N20   KHK  46  
KHK  N24   N5   N   0  1  Y  N  N  13.579  -24.760   -9.581  ?  ?  ?  N24   KHK  47  
KHK  N37   N6   N   0  1  Y  N  N  15.814  -23.508   -8.694  ?  ?  ?  N37   KHK  48  
KHK  N38   N7   N   0  1  Y  N  N  14.693  -25.069  -12.173  ?  ?  ?  N38   KHK  49  
KHK  N48   N8   N   0  1  Y  N  N  16.068  -26.000  -10.078  ?  ?  ?  N48   KHK  50  
KHK  N74   N9   N   0  1  N  N  N  19.568  -16.543  -17.407  ?  ?  ?  N74   KHK  51  
KHK  O75   O1   O   0  1  N  N  N  19.678  -15.230  -17.481  ?  ?  ?  O75   KHK  52  
KHK  O76   O2   O   0  1  N  N  N  20.263  -17.213  -18.111  ?  ?  ?  O76   KHK  53  
KHK  RU19  RU1  RU  0  0  N  N  N  15.287  -24.193  -10.486  ?  ?  ?  RU19  KHK  54  
KHK  H55   H1   H   0  1  N  N  N  19.999  -24.453  -12.609  ?  ?  ?  H55   KHK  55  
KHK  H79   H2   H   0  1  N  N  N  12.030  -20.217  -11.149  ?  ?  ?  H79   KHK  56  
KHK  H59   H3   H   0  1  N  N  N  10.555  -26.209   -9.626  ?  ?  ?  H59   KHK  57  
KHK  H56   H4   H   0  1  N  N  N  18.251  -25.369  -11.157  ?  ?  ?  H56   KHK  58  
KHK  H68   H5   H   0  1  N  N  N  13.849  -27.350  -15.131  ?  ?  ?  H68   KHK  59  
KHK  H57   H6   H   0  1  N  N  N  13.714  -19.103  -12.740  ?  ?  ?  H57   KHK  60  
KHK  H58   H7   H   0  1  N  N  N  12.393  -25.684  -11.153  ?  ?  ?  H58   KHK  61  
KHK  H52   H8   H   0  1  N  N  N  17.146  -15.604  -16.735  ?  ?  ?  H52   KHK  62  
KHK  H53   H9   H   0  1  N  N  N  15.504  -16.645  -15.219  ?  ?  ?  H53   KHK  63  
KHK  H77   H10  H   0  1  N  N  N  19.854  -18.886  -16.090  ?  ?  ?  H77   KHK  64  
KHK  H54   H11  H   0  1  N  N  N  19.582  -22.221  -13.819  ?  ?  ?  H54   KHK  65  
KHK  H78   H12  H   0  1  N  N  N  12.614  -22.361  -10.114  ?  ?  ?  H78   KHK  66  
KHK  H60   H13  H   0  1  N  N  N  10.715  -25.597   -7.201  ?  ?  ?  H60   KHK  67  
KHK  H61   H14  H   0  1  N  N  N  11.949  -24.582   -5.247  ?  ?  ?  H61   KHK  68  
KHK  H62   H15  H   0  1  N  N  N  13.957  -23.447   -4.471  ?  ?  ?  H62   KHK  69  
KHK  H63   H16  H   0  1  N  N  N  16.206  -22.523   -5.064  ?  ?  ?  H63   KHK  70  
KHK  H64   H17  H   0  1  N  N  N  18.037  -22.036   -6.693  ?  ?  ?  H64   KHK  71  
KHK  H65   H18  H   0  1  N  N  N  17.803  -22.674   -9.040  ?  ?  ?  H65   KHK  72  
KHK  H66   H19  H   0  1  N  N  N  13.656  -23.497  -13.254  ?  ?  ?  H66   KHK  73  
KHK  H67   H20  H   0  1  N  N  N  13.109  -24.965  -15.121  ?  ?  ?  H67   KHK  74  
KHK  H69   H21  H   0  1  N  N  N  15.012  -29.298  -14.070  ?  ?  ?  H69   KHK  75  
KHK  H70   H22  H   0  1  N  N  N  16.268  -30.129  -12.157  ?  ?  ?  H70   KHK  76  
KHK  H71   H23  H   0  1  N  N  N  17.305  -29.593   -9.936  ?  ?  ?  H71   KHK  77  
KHK  H72   H24  H   0  1  N  N  N  17.818  -28.020   -8.066  ?  ?  ?  H72   KHK  78  
KHK  H73   H25  H   0  1  N  N  N  17.032  -25.705   -8.152  ?  ?  ?  H73   KHK  79  
#   #
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
KHK  O76   N74   DOUB  N  N   1  
KHK  O75   N74   DOUB  N  N   2  
KHK  N74   C01   SING  N  N   3  
KHK  C01   C02   DOUB  Y  N   4  
KHK  C01   C04   SING  Y  N   5  
KHK  C02   C03   SING  Y  N   6  
KHK  C04   C05   DOUB  Y  N   7  
KHK  C03   C06   DOUB  Y  N   8  
KHK  C05   C06   SING  Y  N   9  
KHK  C05   N07   SING  Y  N  10  
KHK  C06   N10   SING  Y  N  11  
KHK  N07   C08   DOUB  Y  N  12  
KHK  C41   C40   DOUB  Y  N  13  
KHK  C41   C42   SING  Y  N  14  
KHK  C40   C39   SING  Y  N  15  
KHK  N10   C09   DOUB  Y  N  16  
KHK  C08   C09   SING  Y  N  17  
KHK  C08   C11   SING  Y  N  18  
KHK  C09   C18   SING  Y  N  19  
KHK  C42   C44   DOUB  Y  N  20  
KHK  C42   C43   SING  Y  N  21  
KHK  C39   N38   DOUB  Y  N  22  
KHK  C44   C45   SING  Y  N  23  
KHK  C12   C11   DOUB  Y  N  24  
KHK  C12   C13   SING  Y  N  25  
KHK  C11   C16   SING  Y  N  26  
KHK  C18   C23   DOUB  Y  N  27  
KHK  C18   C17   SING  Y  N  28  
KHK  C13   C14   DOUB  Y  N  29  
KHK  C23   C22   SING  Y  N  30  
KHK  C43   N38   SING  Y  N  31  
KHK  C43   C47   DOUB  Y  N  32  
KHK  C45   C46   DOUB  Y  N  33  
KHK  N38   RU19  SING  N  N  34  
KHK  C16   C17   SING  Y  N  35  
KHK  C16   N15   DOUB  Y  N  36  
KHK  C17   N20   DOUB  Y  N  37  
KHK  C14   N15   SING  Y  N  38  
KHK  N15   RU19  SING  N  N  39  
KHK  C22   C21   DOUB  Y  N  40  
KHK  C47   C46   SING  Y  N  41  
KHK  C47   N48   SING  Y  N  42  
KHK  N20   C21   SING  Y  N  43  
KHK  N20   RU19  SING  N  N  44  
KHK  C46   C49   SING  Y  N  45  
KHK  RU19  N48   SING  N  N  46  
KHK  RU19  N24   SING  N  N  47  
KHK  RU19  N37   SING  N  N  48  
KHK  C25   N24   DOUB  Y  N  49  
KHK  C25   C26   SING  Y  N  50  
KHK  N48   C51   DOUB  Y  N  51  
KHK  C49   C50   DOUB  Y  N  52  
KHK  N24   C28   SING  Y  N  53  
KHK  C26   C27   DOUB  Y  N  54  
KHK  C51   C50   SING  Y  N  55  
KHK  N37   C35   DOUB  Y  N  56  
KHK  N37   C36   SING  Y  N  57  
KHK  C35   C34   SING  Y  N  58  
KHK  C28   C36   DOUB  Y  N  59  
KHK  C28   C29   SING  Y  N  60  
KHK  C27   C29   SING  Y  N  61  
KHK  C36   C32   SING  Y  N  62  
KHK  C29   C30   DOUB  Y  N  63  
KHK  C34   C33   DOUB  Y  N  64  
KHK  C32   C33   SING  Y  N  65  
KHK  C32   C31   DOUB  Y  N  66  
KHK  C30   C31   SING  Y  N  67  
KHK  C13   H55   SING  N  N  68  
KHK  C22   H79   SING  N  N  69  
KHK  C26   H59   SING  N  N  70  
KHK  C14   H56   SING  N  N  71  
KHK  C41   H68   SING  N  N  72  
KHK  C23   H57   SING  N  N  73  
KHK  C25   H58   SING  N  N  74  
KHK  C02   H52   SING  N  N  75  
KHK  C03   H53   SING  N  N  76  
KHK  C04   H77   SING  N  N  77  
KHK  C12   H54   SING  N  N  78  
KHK  C21   H78   SING  N  N  79  
KHK  C27   H60   SING  N  N  80  
KHK  C30   H61   SING  N  N  81  
KHK  C31   H62   SING  N  N  82  
KHK  C33   H63   SING  N  N  83  
KHK  C34   H64   SING  N  N  84  
KHK  C35   H65   SING  N  N  85  
KHK  C39   H66   SING  N  N  86  
KHK  C40   H67   SING  N  N  87  
KHK  C44   H69   SING  N  N  88  
KHK  C45   H70   SING  N  N  89  
KHK  C49   H71   SING  N  N  90  
KHK  C50   H72   SING  N  N  91  
KHK  C51   H73   SING  N  N  92  
#   #
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
KHK  InChI             InChI                 1.03   "InChI=1S/C18H9N5O2.2C12H8N2.Ru/c24-23(25)10-5-6-13-14(9-10)22-18-12-4-2-8-20-16(12)15-11(17(18)21-13)3-1-7-19-15;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-9H;2*1-8H;"  
KHK  InChIKey          InChI                 1.03   RISFCRNHHKRLCH-UHFFFAOYSA-N  
KHK  SMILES_CANONICAL  CACTVS                3.385  "[Ru].O=[N](=O)c1ccc2nc3c4cccnc4c5ncccc5c3nc2c1.c6cnc7c(c6)ccc8cccnc78.c9cnc%10c(c9)ccc%11cccnc%10%11"  
KHK  SMILES            CACTVS                3.385  "[Ru].O=[N](=O)c1ccc2nc3c4cccnc4c5ncccc5c3nc2c1.c6cnc7c(c6)ccc8cccnc78.c9cnc%10c(c9)ccc%11cccnc%10%11"  
KHK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc2c(cc1N(=O)=O)nc3c(n2)C4=CC=C[N]5=C4C6=[N]([Ru]578([N]9=CC=Cc1c9c2c(cc1)C=CC=[N]72)[N]1=CC=Cc2c1c1c(cc2)C=CC=[N]81)C=CC=C36"  
KHK  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc2c(cc1N(=O)=O)nc3c(n2)C4=CC=C[N]5=C4C6=[N]([Ru]578([N]9=CC=Cc1c9c2c(cc1)C=CC=[N]72)[N]1=CC=Cc2c1c1c(cc2)C=CC=[N]81)C=CC=C36"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
KHK  "Create component"  2019-05-22  PDBE  
KHK  "Initial release"   2020-07-08  RCSB  
##
